Publication

[-]  J. Bai#, A. Aldossary#, T. Swanick, M. Müller, Y. Kang, J. Zhang, J. W. Lee, T. W. Ko, M. G. Vakili, V. Bernales*, A. Aspuru-Guzik*

El Agente Gráfico: Structured Execution Graphs for Scientific Agents

Arxiv,  2026

[-]  C. Choi#, Y. Zou#, M. Müller, H. Hao, Y. Kang, J. B. Pérez-Sánchez, I. Gustin, H. Xu, M. G. Vakili, C. Crebolder, A. Aspuru-Guzik*, V. Bernales*

El Agente Estructural: An Artificially Intelligent Molecular Editor

Arxiv,  2026

[-]  S. Han#, Y. Kang#, T. Bae, V. Bernales, A. Aspuru-Guzik*, J. Kim*

EGMOF: Efficient Generation of Metal-Organic Frameworks Using a Hybrid Diffusion-Transformer Architecture

Arxiv,  2026

2026

[12]  C. Duan*, A. Nandy*, S. C. Pal, X. Yang, W. Gao, Y. Du, H. Kraß, Y. Kang, V. Bernales, Z. Ye, T. Pyle, R. Yang, Z. Gu, P. Schwaller, S. Ma, S. Sun, A. Aspuru-Guzik, S. M. Moosavi, R. Wexler, and Z. Zheng* 

The Rise of Generative AI for Metal-Organic Framework Design and Synthesis

Matter,  2026

Before SKKU

[11]  M. A. Gaidimas#, J. Bai#, Y. Kang#, K. O. Kirlikovali, V. Bernales, A. Aspuru-Guzik*, O. K. Farha*

Reimagining metal-organic framework discovery: Integrating experiment, computation, and artificial intelligence

Chem,  2026

[10]  S. Baird et al.

Bayesian optimization hackathon for chemistry and materials

ChemRxiv,  2025

[9]  J. Guo#, J. W. Baek#, Y. Kang#, D. Kim#, C. Park, J. Woo, T. Zou, E. Shin, Q. Wang, Y. Noh, S. Park,  J. Kim*, Yun. Li*, I. D. Kim*, K. Kang*

Molecular Sensitizer-Loaded Monolayer Organic Semiconductors for High-Performance H2S Sensors

ACS Nano,  2025

[8]  Y. Kang#, W. Lee#, T. Bae#, S. Han, H. Jang, and J. Kim*

Harnessing Large Language Models to Collect and Analyze Metal–Organic Framework Property Data Set

Journal of the American Chemical Society,  2025

[7]  D. W. Kim#, H. Mun#, Y. Kang, W. G. Kim, D. Ahn, S. Y. Yun, J. A. Han,  D. H. Lee, T. Lee, K. Jeong, J. Kim, S. G. Im*, Y. K. Choi*

Synthesis of stretchable triboelectric material with strain-compensating ability using gradient interpenetrating polymer networks

Energy & Environmental Science,  2025

[6]  J. Park, H. Kim, Y. Kang, Y. Lim, and J. Kim*

From data to discovery: recent trends of machine learning in metal–organic frameworks

JACS Au,  2024

[5]  Y. Kang and J. Kim*

ChatMOF: an artificial intelligence system for predicting and generating metal-organic frameworks using large language models

Nature Communications,  2024

[4]  S. Han, Y. Kang, H. Park, J. Yi, G. Park, and J. Kim*

Multimodal Transformer for Property Prediction in Polymers

ACS Applied Materials & Interfaces,  2024

[3]  H. Park#, Y. Kang#, and J. Kim*

Enhancing Structure–Property Relationships in Porous Materials through Transfer Learning and Cross-Material Few-Shot Learning

ACS Applied Materials & Interfaces,  2023

[2]  Y. Kang#, H. Park#, B. Smit, and J. Kim*

A multi-modal pre-training transformer for universal transfer learning in metal–organic frameworks

Nature Machine Intelligence,  2023

[1]  H. Park#, Y. Park#, W. Choi, and J. Kim*

Mining insights on metal-organic framework synthesis from scientific literature texts

Journal of Chemical Information and Modeling,  2022